Daniel Probst, Matteo Manica, et al.
Nature Communications
Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided by a metadynamics approach we study the free-energy landscape for lithium ions at infinite dilution in ethylammonium nitrate, a protic ionic liquid. We analyze the local structure of the liquid around the lithium cation and obtain a quantitative picture in agreement with experimental findings. Our simulations show that the lowest two free energy minima correspond to conformations with the lithium ion being solvated either by three or four nitrate ions with a transition barrier between them of 0.2 eV. Other less probable conformations having different solvation pattern are also investigated.
Daniel Probst, Matteo Manica, et al.
Nature Communications
Dimitrios Christofidellis, Giorgio Giannone, et al.
MRS Spring Meeting 2023
Jianke Yang, Wang Rao, et al.
NeurIPS 2024
Philippe Schwaller, Benjamin Hoover, et al.
Science Advances